Molecule

ID:99484

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrF₂NO
Molecular Mass
312.1095264
Exact Mass
310.97573232
Charge
0
InChI
InChI=1S/C13H8BrF2NO/c14-10-4-2-1-3-9(10)13(18)17-12-6-5-8(15)7-11(12)16/h1-7H,(H,17,18)
InChIKey
UNTCTLADWQYDDO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)NC(=O)c1ccccc1Br
Isomeric Smiles
N(c1c(cc(cc1)F)F)C(=O)c1c(cccc1)Br
Calculated Properties
JChem
Acid pKa
9.055911
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1191726
LogD (pH = 7.4)
4.110278
Log P
4.119287
Molar Refractivity
69.6471
Polarizability
25.25929
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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